4-methylpentyl 16-methylheptadecanoate

C24H48O2 — CID 118937191

IUPAC4-methylpentyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C24H48O2/c1-22(2)18-15-13-11-9-7-5-6-8-10-12-14-16-20-24(25)26-21-17-19-23(3)4/h22-23H,5-21H2,1-4H3
InChIKeyRBTNXIPIASDFQN-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.08
Rot. Bonds19

About 4-methylpentyl 16-methylheptadecanoate

4-methylpentyl 16-methylheptadecanoate (PubChem CID 118937191) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 4-methylpentyl 16-methylheptadecanoate.

Molecular Properties

Compound Name4-methylpentyl 16-methylheptadecanoate
PubChem CID118937191
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Name4-methylpentyl 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C24H48O2/c1-22(2)18-15-13-11-9-7-5-6-8-10-12-14-16-20-24(25)26-21-17-19-23(3)4/h22-23H,5-21H2,1-4H3
InChIKeyRBTNXIPIASDFQN-UHFFFAOYSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylpentyl) heptadecanedioate
CID 87117081
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 16-methylheptadecanoate?
The IUPAC name of 4-methylpentyl 16-methylheptadecanoate (CID 118937191) is 4-methylpentyl 16-methylheptadecanoate.
What is the SMILES notation for 4-methylpentyl 16-methylheptadecanoate?
The canonical SMILES for 4-methylpentyl 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 16-methylheptadecanoate?
The InChIKey is RBTNXIPIASDFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-22(2)18-15-13-11-9-7-5-6-8-10-12-14-16-20-24(25)26-21-17-19-23(3)4/h22-23H,5-21H2,1-4H3.
What are the key properties of 4-methylpentyl 16-methylheptadecanoate?
4-methylpentyl 16-methylheptadecanoate has a molecular weight of 368.65 g/mol, XLogP of 8.08, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 16-methylheptadecanoate is sourced from PubChem (CID 118937191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).